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cond-mat.mtrl-sci2026
A Differentiable DFT-Based Framework for Inverse Materials Design
Kohei Ishii, Hisazumi Akai, Tetsuya Fukushima +4
Discovering solid-state materials with target properties remains a central challenge in computational materials science. Existing data-driven approaches rely on training data and m…
cond-mat.mtrl-sci2011
Large ferroelectric polarization in the new double perovskite NaLaMnWO induced by non-polar instabilities
T. Fukushima, A. Stroppa, S. Picozzi +1
Based on density functional theory calculations and group theoretical analysis, we have studied NaLaMnWO compound which has been recently synthesized [Phys. Rev. B 79, 224428…